logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC06530400

 MMsINC code: MMs02538963
Type: Ionized
Formula: C21H27ClN5O3+
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1C[NH+]1CC(OC(C1)C)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H26ClN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-5-7-16(22)8-6-15/h5-8,13-14H,9-12H2,1-4H3/p+1/t13-,14-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=29.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.932 g/mol  logS: -3.8153  SlogP: 1.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160016  Sterimol/B1: 2.69547  Sterimol/B2: 5.78309  Sterimol/B3: 5.82993
  Sterimol/B4: 8.66874  Sterimol/L: 15.7338 
 
 Surface and Volume Properties
  Accessible surface: 679.079  Positive charged surface: 467.394  Negative charged surface: 211.685  Volume: 406
  Hydrophobic surface: 538.712  Hydrophilic surface: 140.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02538962
NIH-ZINC06530400